[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium

C16H32NO4+ — CID 53477824

IUPAC[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium
SMILESCC(C)CCCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3/p+1
InChIKeyQBYXBONNCVATNQ-UHFFFAOYSA-O
MW302.44 g/mol
LogP2.54
Rot. Bonds10

About [3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium (PubChem CID 53477824) has the molecular formula C16H32NO4+ and a molecular weight of 302.44 g/mol. Its IUPAC name is [3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium
PubChem CID53477824
Molecular FormulaC16H32NO4+
Molecular Weight302.44 g/mol
Exact Mass302.23
IUPAC Name[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium
SMILESCC(C)CCCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3/p+1
InChIKeyQBYXBONNCVATNQ-UHFFFAOYSA-O
XLogP2.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium
CID 156961147
[(2S)-3-carboxy-2-(2-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 174561752
[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium
CID 156960940
[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium
CID 156961255
[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174606906
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium
CID 174377031
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
CID 174950971
[3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride
CID 71750420

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium (CID 53477824) is [3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium is CC(C)CCCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium?
The InChIKey is QBYXBONNCVATNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3/p+1.
What are the key properties of [3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium has a molecular weight of 302.44 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 53477824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).